return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C2H5F (fluoroethane)

Other names
Ethyl fluoride; Ethane, fluoro-; Monofluoroethane; fluoroethane;
INChI
InChI=1/C2H5F/c1-2-3/h2H2,1H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   248  
Energy 298.15K   234  
Atomization Enthalpy 298.15K  214 
Atomization Enthalpy 0K  214 
Entropy (298.15K) entropy  195 
Entropy at any temperature   195  
Integrated Heat Capacity integrated heat capacity  195 
Heat Capacity (Cp) Heat capacity  195 
Nuclear Repulsion Energy   218  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation x14x
Geometries Cartesians x208  
Internal Coordinates bond lengths bond angles x208x
Products of moments of inertia moments of inertia x214x
Rotational Constants rotational constants x220x
Point Group  220 
Vibrations Vibrational Frequencies vibrations x220x
Vibrational Intensities  211 
Zero-point energies x220x
Vibrational scaling factors x
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole x138x
Quadrupole quadrupole x137x
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   5  
Conformations   1